r26352 - in /branches/frame_order_cleanup: ./ specific_analyses/n_state_model/ test_suite/shared_data/align_data/CaM_IQ/ tes... -- October 22, 2014 - 15:34

Author: bugman
Date: Wed Oct 22 15:34:23 2014
New Revision: 26352

URL: http://svn.gna.org/viewcvs/relax?rev=26352&view=rev
Log:
Merged revisions 26332-26333 via svnmerge from 
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk

........
  r26332 | bugman | 2014-10-22 08:50:36 +0200 (Wed, 22 Oct 2014) | 9 lines
  
  Created the N_state_model.test_CaM_IQ_tensor_fit system test.
  
  This is for catching bug #22849 (https://gna.org/bugs/?22849), the failure 
of the N-state model
  analysis when optimising only alignment tensors using RDCs and/or PCSs.
  
  This new test checks code paths unchecked in the rest of the test suite, 
and is therefore of high
  value.
........
  r26333 | bugman | 2014-10-22 09:27:01 +0200 (Wed, 22 Oct 2014) | 10 lines
  
  Final fix for bug #22849 (https://gna.org/bugs/?22849).
  
  This is the failure of the N-state model analysis when optimising only 
alignment tensors using RDCs
  and/or PCSs.  The alignment tensor is no longer initialised to zero values. 
 This is to allow the
  skip_preset argument for the minimise.grid_search user function to be 
operational for the N-state
  model, a feature introduced with the zooming grid search.  The solution was 
to check for the
  uninitialised tensor in the minimise_setup_fixed_tensors() method of the
  specific_analyses.n_state_model.optimisation module.
........

Added:
    branches/frame_order_cleanup/test_suite/shared_data/align_data/CaM_IQ/
      - copied from r26333, trunk/test_suite/shared_data/align_data/CaM_IQ/
    
branches/frame_order_cleanup/test_suite/shared_data/structures/2BE6_core_I_IV.pdb
      - copied unchanged from r26333, 
trunk/test_suite/shared_data/structures/2BE6_core_I_IV.pdb
    
branches/frame_order_cleanup/test_suite/system_tests/scripts/n_state_model/CaM_IQ_tensor_fit.py
      - copied unchanged from r26333, 
trunk/test_suite/system_tests/scripts/n_state_model/CaM_IQ_tensor_fit.py
Modified:
    branches/frame_order_cleanup/   (props changed)
    
branches/frame_order_cleanup/specific_analyses/n_state_model/optimisation.py
    branches/frame_order_cleanup/test_suite/system_tests/n_state_model.py

Propchange: branches/frame_order_cleanup/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Wed Oct 22 15:34:23 2014
@@ -1 +1 @@
-/trunk:1-26330
+/trunk:1-26330,26332-26333

Modified: 
branches/frame_order_cleanup/specific_analyses/n_state_model/optimisation.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/n_state_model/optimisation.py?rev=26352&r1=26351&r2=26352&view=diff
==============================================================================
--- 
branches/frame_order_cleanup/specific_analyses/n_state_model/optimisation.py  
      (original)
+++ 
branches/frame_order_cleanup/specific_analyses/n_state_model/optimisation.py  
      Wed Oct 22 15:34:23 2014
@@ -251,6 +251,10 @@
         if not opt_uses_align_data(cdp.align_tensors[i].name):
             continue
 
+        # No parameters have been set.
+        if not hasattr(cdp.align_tensors[i], 'Axx'):
+            continue
+
         # The real tensors.
         tensors[5*index + 0] = cdp.align_tensors[i].Axx
         tensors[5*index + 1] = cdp.align_tensors[i].Ayy

Modified: 
branches/frame_order_cleanup/test_suite/system_tests/n_state_model.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/system_tests/n_state_model.py?rev=26352&r1=26351&r2=26352&view=diff
==============================================================================
--- branches/frame_order_cleanup/test_suite/system_tests/n_state_model.py     
  (original)
+++ branches/frame_order_cleanup/test_suite/system_tests/n_state_model.py     
  Wed Oct 22 15:34:23 2014
@@ -159,6 +159,13 @@
         # Test the optimised values.
         for i in range(3):
             self.assertAlmostEqual(cdp.chi[i, i] * 1e32, cdp.chi_ref[i] * 
1e32, 2)
+
+
+    def test_CaM_IQ_tensor_fit(self):
+        """Test the fitting of 5 alignment tensors for the published CaM-IQ 
RDC and PCS data."""
+
+        # Execute the script.
+        self.script_exec(status.install_path + 
sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'n_state_model'+sep+'CaM_IQ_tensor_fit.py')
 
 
     def test_absolute_rdc(self):